3-fluoro-2-(trifluoromethyl)pyridine

• ChemBase ID: 143522
• Molecular Formular: C6H3F4N
• Molecular Mass: 165.0883328
• Monoisotopic Mass: 165.02016198
• SMILES: c1cc(c(nc1)C(F)(F)F)F
• Canonical SMILES: Fc1cccnc1C(F)(F)F
• InChI: InChI=1S/C6H3F4N/c7-4-2-1-3-11-5(4)6(8,9)10/h1-3H
• InChIKey: OQNWCFXTGANWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-fluoro-2-(trifluoromethyl)pyridine
• Synonyms: 3-Fluoro-2-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 886510-21-0
• MDL Number: MFCD08437598
• PubChem SID: 162237741
• PubChem CID: 23321201

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.161974
• LogD (pH = 7.4): 2.1619742
• Log P: 2.1619742
• Molar Refractivity: 29.7192 cm^3
• Polarizability: 10.682027 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 116.6 °F; 47 °C
• Density: 1.384 g/mL at 25 °C
• Refractive Index: n20/D 1.409

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C6H3F4N

DETAILS

Sigma Aldrich - 730181

Packaging
1 g in glass bottle